GENERAL INFO

Title: naftifine_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465091
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C21H22N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -868.357539799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3443 -10.1288 -2.4745 11.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9038 -85.7219 -123.6331 13.5571 4.5027 -1.2152

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Energies

Energy Value Units
SCF Done: -868.357539799 Eh
Zero-point correction 0.378838 Eh
Thermal correction to Energy 0.397550 Eh
Thermal correction to Enthalpy 0.398494 Eh
Thermal correction to Gibbs Free Energy 0.330043 Eh
Sum of electronic and zero-point Energies -867.978701 Eh
Sum of electronic and thermal Energies -867.959990 Eh
Sum of electronic and thermal Enthalpies -867.959046 Eh
Sum of electronic and thermal Free Energies -868.027497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3443 -10.1288 -2.4745 11.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9038 -85.7219 -123.6330 13.5571 4.5027 -1.2152

JOB |

Energies

Energy Value Units
SCF Done: -868.357539799 Eh

Energy Value Units
HF -868.3575398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3443 -10.1288 -2.4745 11.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9038 -85.7219 -123.6331 13.5571 4.5027 -1.2152

JOB |

Energies

Energy Value Units
SCF Done: -868.357539799 Eh

Energy Value Units
HF -868.3575398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3443 -10.1288 -2.4745 11.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9038 -85.7219 -123.6331 13.5571 4.5027 -1.2152

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -868.416580121 Eh

Energy Value Units
HF -868.4165801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3330 -10.1485 -2.4797 11.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0038 -85.8337 -123.2873 13.4523 4.3995 -0.9642

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